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BDBM156545

E3L007066
Internal ID: BDB007066
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007066/BDB007066.sdf
Basic Properties
Compound ID
E3L007066
Internal ID
BDB007066
Molecular formula
C22H16Cl2FN3O
Molecular weight
428.294000
Exact mass
427.065446
XLogP
6.2912
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 24000.00000000 nM
1 activity record(s) imported
InChIKey
CFWLIDOHUBPDBN-UHFFFAOYSA-N
SMILES
Cc1cc(NC(c2cc(Cl)ccc2Cl)c2ccc3cccnc3c2O)ncc1F
Aliases
BDBM156545 (preferred) 7-[(2,5-Dichlorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (source_name) BDBM156545 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156545 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156545 Open - 10.7270/Q26M35KH
PubChem CID58542740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(c2cc(Cl)ccc2Cl)c2ccc3cccnc3c2O)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007066/BDB007066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007066/BDB007066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007066/BDB007066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007066/BDB007066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007066/BDB007066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156545 IC50 24000 nM Low DOI: 10.7270/Q26M35KH 1